4-methyl-2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 583682
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H22N6O/c1-13-6-3-8-16-17(13)25-19(24-16)15-7-4-10-26(12-15)20(28)18-14(2)23-21-22-9-5-11-27(18)21/h3,5-6,8-9,11,15H,4,7,10,12H2,1-2H3,(H,24,25)
• InChIKey: XVZRBRUELWUZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-methyl-3-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1632074
• LogD (pH = 7.4): 1.4982059
• Log P: 1.5050125
• 摩尔折射率: 108.165 cm^3
• 极化性: 41.16317 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.81
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2